EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3I4FA44MAI
EPA CompTox	DTXSID7042695

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3I4FA44MAI

EPA CompTox

DTXSID7042695


InChI Key	BUZAJRPLUGXRAB-UHFFFAOYSA-N
Smiles	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
InChI	InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

InChI Key

BUZAJRPLUGXRAB-UHFFFAOYSA-N

Smiles

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I

InChI

InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

Property Name	Value
Molecular Formula	C22H21Cl2I1N4O1
Molecular Weight	554.01
AlogP	6.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	53.65
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H21Cl2I1N4O1

Molecular Weight

554.01

AlogP

6.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

53.65

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	183232-66-8
NORMAN SUSDAT
FDA SRS	3I4FA44MAI
PubChem	2125
ChemSpider	2040.0

Resources

Reference

CAS NUMBER

183232-66-8

NORMAN SUSDAT

FDA SRS

3I4FA44MAI

PubChem

2125

ChemSpider

2040.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AM251

Structure

Physicochemical Descriptors

Cross References